16396239
  -OEChem-04252401473D

 65 69  0     1  0  0  0  0  0999 V2000
   -2.0419    0.3327    2.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    1.3218    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -0.6257   -0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137    0.6615   -1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692   -1.2385   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    0.6807   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319   -3.3770    0.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    0.4387    1.2222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4817   -0.2477    0.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0773   -0.1426    1.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5299   -0.2704   -0.2106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9779   -0.8890   -0.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6755    0.7488    0.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8205   -0.3685   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.0262   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.0192    0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6135    1.9308    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    0.6370    2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    2.1373    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.0749    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   -0.9317   -1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -1.6384    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -0.5331    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    0.6232   -0.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0809   -1.4191   -1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630   -0.6455   -0.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958   -2.2879    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    1.6290   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    1.0544   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019   -0.3894   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4208    1.2069   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    2.5723   -1.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -1.1540    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.7413   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2316    0.6043    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.6188   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.9499   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   -2.0718   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -1.0396   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    2.5833    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    2.2165    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    1.6924    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    0.6154    3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    2.6069   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    2.8112    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.9049    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.7400    2.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -1.6017   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    0.0644   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -2.2837    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -2.1558   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -1.5779    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365    0.1513    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -1.5141    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    0.6649   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.5856    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -1.3280   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044   -2.4849   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082   -1.1983   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    1.8570    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980    2.6970   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9011    1.5308   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502    3.2190   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5099    3.0059   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    2.5006   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 56  1  0  0  0  0
  2 16  1  0  0  0  0
  2 60  1  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 26  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 28  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 29  2  0  0  0  0
 28 61  1  0  0  0  0
 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 31 32  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16396239

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
169
109
32
134
55
157
127
126
61
54
57
149
163
156
77
78
114
146
53
44
133
123
103
20
138
86
101
45
76
132
115
167
159
153
49
19
141
100
121
144
139
164
166
48
160
22
42
168
46
88
135
152
158
111
17
71
130
14
34
58
171
162
136
90
6
93
110
56
21
63
124
154
142
25
68
150
70
113
148
104
15
23
69
147
145
122
11
119
37
165
94
118
28
83
151
155
26
27
105
33
73
80
89
107
92
41
72
35
99
98
102
131
87
82
106
40
170
59
51
143
91
128
16
43
65
108
120
117
18
129
31
36
116
95
85
29
13
137
173
66
52
125
39
38
172
64
75
24
74
81
47
67
161
30
97
9
84
60
96
79
12
62
50
4
112
7
3
2
140
10
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
12 0.2
16 0.28
2 -0.68
24 0.42
26 0.28
27 0.36
28 -0.29
29 -0.14
3 -0.43
30 0.71
31 0.66
32 0.06
4 -0.43
5 -0.57
56 0.4
6 -0.57
60 0.4
61 0.15
62 0.15
7 -0.56
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 3 24 28 29 30 rings
5 8 9 13 17 19 rings
6 10 11 12 16 18 20 rings
6 12 16 21 23 25 26 rings
6 8 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00FA2FCF00000001

> <PUBCHEM_MMFF94_ENERGY>
96.725

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.089

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12540701422492865094
10076449 9 17703512194393509847
10366900 7 18201719544032335315
10595046 47 18337106766247440093
11961588 58 18408042918259244578
12011746 2 17489867141745070949
12166972 35 17704071802203473016
12236239 1 17313378994759254979
12633257 1 12468363466006851944
12788726 201 17703224006404119107
13533116 47 18265889164649641851
13540713 5 17629493990481625434
13673619 4 13758357756495787610
13685833 64 11671787061728853140
13782708 43 17917710150281161095
14251764 30 12463577257673732276
14294032 229 15696616372587422851
14767858 380 17704077300278251572
14931854 50 17632304458329750900
15082195 135 18412267259456394608
15131766 46 18045502182743496764
15142383 8 10375877359299698899
15183329 4 18060419097434513201
15475509 35 10303541563926061340
16728433 281 17983573006495925409
17349148 13 15410888561951534695
17492 54 17917437540411919230
17980427 23 16443634609336386414
18335252 98 18343305881551081727
18608769 82 17845648265333527599
19319366 153 18342734083817870462
20105231 36 16702307879655720879
2026 5 14260534357352021916
20511986 3 16660635267881476451
21150785 3 18412826906125862645
21267235 1 16415481562276903777
21344244 181 15123798400922575468
21403212 168 11891323271017639721
21792961 116 17917439709534311078
221357 26 17060053726963287768
22224240 67 15719389559863017936
22393880 68 17915176819312999637
23522609 53 17773622466996832953
23559900 14 18413101784370442633
24771293 8 16950285113275745981
3004659 81 17632289069076781329
34797466 226 18410018723210595702
350125 39 17346318172356603289
404807 78 18189057658933980203
4073 2 18186523185931519995
4093350 32 17096079195688604802
4258327 124 18189909779985707028
46194498 28 18059852857404521236
484989 97 17703224156438233247
5104073 3 13190922968391596276
59755656 215 16988562394303789550
6004065 56 15430325767235963543

> <PUBCHEM_SHAPE_MULTIPOLES>
618.35
17.15
2.17
1.77
5.92
0.31
0.7
-5.77
-8.81
-1.33
-0.17
-0.71
-0.14
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1340.978

> <PUBCHEM_SHAPE_VOLUME>
332.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$